GENERAL INFO

Title: 000279201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13O3P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1107.14210267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -2.6257 -0.3132 2.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7713 -110.2154 -121.2227 0.1780 -0.1308 -6.1945

JOB |

Energies

Energy Value Units
SCF Done: -1107.14210513 Eh
Zero-point correction 0.233145 Eh
Thermal correction to Energy 0.250458 Eh
Thermal correction to Enthalpy 0.251403 Eh
Thermal correction to Gibbs Free Energy 0.186650 Eh
Sum of electronic and zero-point Energies -1106.908960 Eh
Sum of electronic and thermal Energies -1106.891647 Eh
Sum of electronic and thermal Enthalpies -1106.890703 Eh
Sum of electronic and thermal Free Energies -1106.955455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.6222 0.3416 2.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7696 -109.2211 -121.4316 -0.0018 0.0005 -6.3081

Report data Creative Commons License
This HTML file Creative Commons License